24196422
  -OEChem-05042420242D

 39 39  0     0  0  0  0  0  0999 V2000
    4.4004    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    7.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    5.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    4.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    6.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.6711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    5.1210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    5.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.1091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    6.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    4.3131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    5.9789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 39  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24196422

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
388

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqRSQAACAAAkAgAIiIGIAMgIIDKA1TGEIQAgkACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(dimethylamino)propylamino]naphthalene-1,4-dione;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(dimethylamino)propylamino]-1,4-naphthoquinone;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O2.ClH/c1-17(2)9-5-8-16-13-10-14(18)11-6-3-4-7-12(11)15(13)19;/h3-4,6-7,10,16H,5,8-9H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
YCILMUUNKSQDKP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
294.1135055

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
294.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCNC1=CC(=O)C2=CC=CC=C2C1=O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCNC1=CC(=O)C2=CC=CC=C2C1=O.Cl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.1135055

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  17  8
12  18  8
17  19  8
18  20  8
19  20  8

$$$$